A computational method for the systematic screening of reaction barriers in enzymes: searching forBacillus circulansxylanase mutants with greater activity towards a synthetic substrate

Strategies for Modulating the pH-Dependent Activity of a Family 11 Glycoside Hydrolase

(2013) Martin L. Ludwiczek et al.   BIOCHEMISTRY

Esterases with an Introduced Amidase-Like Hydrogen Bond in the Transition State Have Increased Amidase Specificity

(2012) Per-Olof Syrén et al.   CHEMBIOCHEM

FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations

(2012) Casper Steinmann et al.   PLoS One

A Computational Methodology to Screen Activities of Enzyme Variants

(2012) Martin R. Hediger et al.   PLoS One

Amidases Have a Hydrogen Bond that Facilitates Nitrogen Inversion, but Esterases Have Not

(2011) Per-Olof Syrén et al.   ChemCatChem

Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method

(2011) Dmitri G. Fedorov et al.   Journal of Physical Chemistry Letters

Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction

(2010) J. B. Siegel et al.   SCIENCE

Kemp elimination catalysts by computational enzyme design

(2008) Daniela Röthlisberger et al.   NATURE

De Novo Computational Design of Retro-Aldol Enzymes

(2008) L. Jiang et al.   SCIENCE